MMsINC Database Search


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MMsINC code: MMs00024751

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1ccccc1\C=N\Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C15H12N4/c1-2-7-14-12(5-1)8-9-15(18-14)19-17-11-13-6-3-4-10-16-13/h1-11H,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7968 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -2.80149	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 1.01602e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09852	Sterimol/B3: 3.42886
Sterimol/B4: 6.22116	Sterimol/L: 16.1519

Surface and Volume Properties
Accessible surface: 502.674	Positive charged surface: 302.304	Negative charged surface: 194.834	Volume: 245.75
Hydrophobic surface: 413.376	Hydrophilic surface: 89.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.